#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/32/2203284.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2203284_Fobs loop_ _publ_author_name 'Prugove\O-pivaloyl-\b-D-xylopyranoside ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o378 _journal_page_last o380 _journal_volume 60 _journal_year 2004 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 119.337 _cell_angle_gamma 90.000 _cell_length_a 19.1111 _cell_length_b 5.9619 _cell_length_c 18.7264 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7107 _[local]_cod_data_source_file cv6270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.19 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 432.76 416.42 6.90 o 6 0 0 6477.00 6284.21 23.31 o 8 0 0 0.14 3.44 2.54 o 10 0 0 440.15 436.28 10.19 o 12 0 0 285.44 303.03 9.10 o 14 0 0 685.35 644.59 14.15 o 16 0 0 1285.79 1204.90 20.75 o 18 0 0 661.72 627.70 16.77 o 20 0 0 80.63 86.21 11.82 o 22 0 0 20.52 17.37 8.52 o 3 1 0 1377.64 1324.73 26.28 o 5 1 0 1504.11 1494.87 9.93 o 7 1 0 370.85 349.47 5.25 o 9 1 0 1482.35 1445.85 8.41 o 11 1 0 333.61 355.26 7.35 o 13 1 0 55.69 51.11 5.00 o 15 1 0 807.76 813.06 23.95 o 17 1 0 85.79 93.28 7.25 o 19 1 0 6.03 6.25 3.66 o 21 1 0 859.53 1033.36 32.97 o 23 1 0 28.44 19.15 5.19 o 0 2 0 4432.33 4344.88 21.78 o 2 2 0 3225.61 3172.10 41.84 o 4 2 0 942.36 891.57 18.04 o 6 2 0 1122.61 1135.64 9.73 o 8 2 0 842.49 809.79 6.11 o 10 2 0 507.08 493.79 6.17 o 12 2 0 52.52 48.90 4.54 o 14 2 0 133.88 116.65 6.70 o 16 2 0 31.50 28.08 4.90 o 18 2 0 15.77 11.75 4.68 o 20 2 0 105.89 111.09 9.42 o 22 2 0 107.77 95.32 10.81 o 1 3 0 406.13 369.00 10.06 o 3 3 0 2301.63 2213.15 28.12 o 5 3 0 4295.18 4846.86 175.18 o 7 3 0 1175.55 1175.51 11.90 o 9 3 0 53.36 43.09 3.33 o 11 3 0 219.67 213.97 8.55 o 13 3 0 1435.03 1409.92 26.73 o 15 3 0 38.59 28.65 6.71 o 17 3 0 32.74 30.82 6.96 o 19 3 0 14.00 16.70 5.37 o 21 3 0 23.70 22.03 7.39 o 0 4 0 426.55 392.42 10.61 o 2 4 0 551.79 535.34 13.74 o 4 4 0 1833.85 1837.54 27.90 o 6 4 0 1196.77 1182.99 11.14 o 8 4 0 267.70 260.92 8.70 o 10 4 0 217.91 220.98 9.91 o 12 4 0 317.80 316.13 12.60 o 14 4 0 588.35 617.02 14.85 o 16 4 0 75.54 66.04 10.93 o 18 4 0 412.65 457.84 17.78 o 20 4 0 238.99 259.63 16.58 o 1 5 0 46.69 44.44 8.58 o 3 5 0 119.21 124.95 9.21 o 5 5 0 91.11 68.47 6.68 o 7 5 0 417.03 423.59 12.72 o 9 5 0 493.76 494.28 17.31 o 11 5 0 117.03 108.89 8.86 o 13 5 0 106.90 127.42 14.07 o 15 5 0 38.97 38.07 8.80 o 17 5 0 97.00 85.94 12.08 o 2 6 0 350.16 344.12 20.59 o 4 6 0 131.00 128.24 15.36 o 6 6 0 69.62 56.34 9.97 o 8 6 0 68.31 70.71 11.64 o 10 6 0 83.63 87.96 11.69 o 12 6 0 27.48 26.79 9.12 o 14 6 0 25.06 13.49 6.38 o 16 6 0 29.97 15.71 7.80 o 7 7 0 115.11 112.56 13.55 o 9 7 0 336.81 341.73 25.05 o 11 7 0 217.35 231.38 23.61 o -22 0 1 23.33 9.35 6.01 o -20 0 1 4.08 5.64 5.01 o -18 0 1 10.48 7.19 5.11 o -16 0 1 1737.82 1769.70 19.89 o -14 0 1 1757.75 1860.71 16.45 o -12 0 1 12.42 4.02 3.94 o -10 0 1 1.46 2.18 2.34 o -8 0 1 1530.99 1570.42 13.75 o -6 0 1 6281.32 6293.45 38.86 o 4 0 1 1829.18 1756.78 13.74 o 6 0 1 4332.02 3996.72 20.33 o 8 0 1 4.06 4.49 3.45 o 10 0 1 152.68 138.25 8.05 o 12 0 1 294.88 269.74 9.33 o 14 0 1 858.79 809.95 14.95 o 16 0 1 56.19 43.93 9.24 o 18 0 1 370.85 366.77 14.50 o 20 0 1 924.56 1072.29 29.61 o 22 0 1 169.27 168.23 22.05 o -23 1 1 146.52 157.28 11.42 o -21 1 1 20.72 16.47 4.61 o -19 1 1 181.66 173.13 9.11 o -17 1 1 158.32 142.94 7.04 o -15 1 1 1426.83 1431.01 39.49 o -13 1 1 986.62 926.55 9.21 o -11 1 1 813.25 748.42 7.77 o -9 1 1 3159.01 3273.18 14.21 o -7 1 1 2200.09 2194.70 8.32 o -5 1 1 5274.34 5441.26 77.08 o -3 1 1 1824.83 1746.31 23.20 o 3 1 1 2244.20 2283.03 110.75 o 5 1 1 775.51 809.31 8.89 o 7 1 1 1246.49 1295.09 8.38 o 9 1 1 7.66 17.79 4.92 o 11 1 1 148.69 168.63 15.37 o 13 1 1 590.02 651.10 29.84 o 15 1 1 532.34 559.14 20.63 o 17 1 1 688.09 759.75 25.82 o 19 1 1 3.95 5.76 3.62 o 21 1 1 19.56 12.90 5.28 o -22 2 1 32.16 33.78 7.54 o -20 2 1 16.85 10.78 4.64 o -18 2 1 110.94 127.12 8.66 o -16 2 1 235.19 234.60 8.27 o -14 2 1 545.30 492.56 9.07 o -12 2 1 134.11 123.71 4.89 o -10 2 1 89.08 82.83 4.00 o -8 2 1 192.02 201.37 4.67 o -6 2 1 1203.73 1283.64 13.71 o -4 2 1 3066.81 2987.88 22.20 o -2 2 1 1634.51 1531.62 21.93 o 0 2 1 3825.17 3739.57 46.95 o 2 2 1 244.24 244.28 4.83 o 4 2 1 988.10 988.42 30.59 o 6 2 1 381.52 337.40 4.14 o 8 2 1 1885.22 1908.67 9.04 o 10 2 1 114.74 101.80 4.67 o 12 2 1 612.69 578.26 8.47 o 14 2 1 79.94 64.66 6.11 o 16 2 1 83.57 73.78 7.70 o 18 2 1 31.78 30.36 6.87 o 20 2 1 0.16 5.82 4.06 o 22 2 1 143.89 144.57 11.97 o -21 3 1 347.89 401.10 15.40 o -19 3 1 280.60 285.42 12.31 o -17 3 1 171.97 167.19 9.99 o -15 3 1 72.76 72.39 7.68 o -13 3 1 1319.99 1308.93 15.09 o -11 3 1 667.79 684.45 10.27 o -9 3 1 1134.56 1137.74 9.17 o -7 3 1 369.30 349.94 3.25 o -5 3 1 2210.32 2166.68 23.59 o -3 3 1 330.63 325.36 3.90 o -1 3 1 1368.56 1327.88 21.68 o 1 3 1 871.00 985.73 11.39 o 3 3 1 147.54 159.28 2.96 o 5 3 1 161.02 160.73 5.36 o 7 3 1 688.66 660.50 7.24 o 9 3 1 751.24 743.95 8.19 o 11 3 1 499.92 468.19 10.17 o 13 3 1 12.60 10.62 4.13 o 15 3 1 406.44 416.12 11.35 o 17 3 1 52.53 53.13 8.79 o 19 3 1 726.83 808.06 16.00 o 21 3 1 79.43 82.80 12.79 o -20 4 1 211.34 234.75 14.69 o -18 4 1 24.40 17.82 6.80 o -16 4 1 18.50 21.82 7.45 o -14 4 1 10.92 7.25 4.93 o -12 4 1 1174.60 1137.02 16.02 o -10 4 1 628.35 642.61 12.34 o -8 4 1 3.51 4.37 2.15 o -6 4 1 1555.94 1493.09 19.89 o -4 4 1 2015.75 2010.43 17.33 o -2 4 1 1201.87 918.25 65.66 o 0 4 1 298.65 326.93 5.01 o 2 4 1 132.49 138.30 3.64 o 4 4 1 1095.02 1148.62 35.98 o 6 4 1 809.72 842.14 12.55 o 8 4 1 273.51 245.36 10.18 o 10 4 1 132.39 117.29 7.90 o 12 4 1 207.88 186.11 11.43 o 14 4 1 34.33 41.93 8.25 o 16 4 1 79.78 62.27 10.45 o 18 4 1 49.93 65.34 12.67 o 20 4 1 98.22 94.07 13.16 o -19 5 1 202.49 192.54 13.80 o -17 5 1 66.74 54.29 10.87 o -15 5 1 330.61 337.18 14.75 o -13 5 1 7.96 9.62 5.40 o -11 5 1 35.12 27.20 6.23 o -9 5 1 82.41 80.05 9.31 o -7 5 1 40.38 30.43 6.29 o -5 5 1 45.26 37.75 7.24 o -3 5 1 320.38 258.03 23.20 o -1 5 1 75.82 91.65 6.42 o 1 5 1 197.88 192.80 8.88 o 3 5 1 42.76 51.01 6.73 o 5 5 1 1240.79 1224.73 16.22 o 7 5 1 660.19 685.02 15.92 o 9 5 1 366.47 344.31 15.63 o 11 5 1 495.89 530.49 18.53 o 13 5 1 174.89 188.08 17.09 o 15 5 1 222.02 250.82 22.16 o 17 5 1 17.47 13.80 7.05 o -16 6 1 15.55 15.68 8.77 o -14 6 1 75.72 71.47 11.72 o -12 6 1 26.16 27.34 7.94 o -10 6 1 85.78 86.64 13.29 o -8 6 1 67.53 69.33 11.66 o -6 6 1 52.37 59.15 13.46 o -4 6 1 178.79 169.39 13.66 o -2 6 1 134.82 116.65 14.07 o 2 6 1 123.31 118.20 18.00 o 4 6 1 5.96 6.33 6.84 o 6 6 1 64.70 56.19 9.66 o 8 6 1 232.47 234.59 17.56 o 10 6 1 42.34 47.95 8.28 o 12 6 1 6.45 8.28 5.58 o 14 6 1 35.32 26.40 9.39 o -13 7 1 64.65 63.83 21.25 o -11 7 1 334.05 442.49 36.65 o -9 7 1 19.19 17.65 11.49 o -7 7 1 203.23 183.74 24.69 o 5 7 1 142.85 167.51 26.21 o 7 7 1 93.38 89.92 14.98 o 9 7 1 183.67 142.76 30.39 o 11 7 1 45.75 30.38 13.44 o 4 8 1 26.84 12.17 13.21 o -24 0 2 120.34 97.85 15.79 o -22 0 2 0.16 5.34 5.40 o -20 0 2 112.56 104.87 10.88 o -18 0 2 1.04 4.97 4.19 o -16 0 2 165.45 134.82 10.22 o -14 0 2 2445.40 2481.75 27.04 o -12 0 2 156.40 149.48 8.26 o -10 0 2 3330.96 3588.76 42.12 o -8 0 2 5998.40 6360.54 20.46 o -6 0 2 389.66 384.90 8.88 o 4 0 2 8047.69 7918.31 234.73 o 6 0 2 354.04 363.07 8.75 o 8 0 2 8954.01 8952.41 80.81 o 10 0 2 438.45 418.26 11.70 o 12 0 2 131.59 131.89 7.63 o 14 0 2 1940.96 1819.85 20.50 o 16 0 2 547.11 523.33 16.52 o 18 0 2 161.71 158.21 12.92 o 20 0 2 5.55 10.80 6.89 o 22 0 2 36.36 20.60 9.31 o -23 1 2 296.79 335.32 13.29 o -21 1 2 46.25 38.60 7.41 o -19 1 2 35.61 28.39 6.11 o -17 1 2 341.94 331.69 8.83 o -15 1 2 448.42 429.26 10.80 o -13 1 2 2254.72 2240.01 12.09 o -11 1 2 448.97 448.52 6.96 o -9 1 2 1149.24 1151.25 14.74 o -7 1 2 7601.73 7648.90 90.08 o -5 1 2 558.38 622.19 7.65 o 3 1 2 5167.48 5741.63 333.18 o 5 1 2 3544.32 4109.90 231.06 o 7 1 2 2255.50 2525.97 162.50 o 9 1 2 131.91 149.79 20.87 o 11 1 2 190.48 207.56 28.38 o 13 1 2 168.90 166.26 11.85 o 15 1 2 570.87 597.66 22.77 o 17 1 2 70.46 55.75 6.53 o 19 1 2 73.73 66.33 7.32 o 21 1 2 264.30 292.30 11.91 o -22 2 2 3.41 7.20 4.76 o -20 2 2 79.78 76.24 8.31 o -18 2 2 88.97 76.99 7.54 o -16 2 2 54.83 43.13 6.27 o -14 2 2 2110.99 2182.30 27.04 o -12 2 2 401.61 408.90 7.12 o -10 2 2 854.24 847.96 7.78 o -8 2 2 425.65 430.35 4.48 o -6 2 2 131.42 145.16 3.33 o -4 2 2 373.62 331.97 4.50 o -2 2 2 271.52 246.80 7.92 o 0 2 2 10916.95 11689.48 200.98 o 2 2 2 6143.82 6183.29 168.12 o 4 2 2 113.15 120.55 3.59 o 6 2 2 928.89 892.31 18.69 o 8 2 2 1359.14 1430.85 11.61 o 10 2 2 226.18 188.94 6.15 o 12 2 2 447.90 447.06 8.73 o 14 2 2 231.58 220.51 8.03 o 16 2 2 520.93 509.02 12.40 o 18 2 2 121.79 135.60 10.40 o 20 2 2 75.83 62.87 8.20 o -21 3 2 68.93 63.92 9.81 o -19 3 2 240.34 246.85 12.13 o -17 3 2 91.46 80.62 8.69 o -15 3 2 84.89 67.66 7.12 o -13 3 2 671.28 616.59 11.01 o -11 3 2 101.36 94.05 4.77 o -9 3 2 1344.43 1354.47 8.89 o -7 3 2 1174.42 1263.52 14.11 o -5 3 2 361.20 337.11 5.32 o -3 3 2 2290.13 2253.30 52.94 o -1 3 2 2057.07 2074.76 36.31 o 1 3 2 1419.03 1398.79 8.38 o 3 3 2 1192.91 1242.25 44.65 o 5 3 2 449.13 303.53 59.81 o 7 3 2 18.70 20.81 2.61 o 9 3 2 242.93 217.31 6.37 o 11 3 2 1369.53 1347.99 14.56 o 13 3 2 733.30 757.93 12.04 o 15 3 2 107.35 119.73 9.75 o 17 3 2 207.50 223.60 11.67 o 19 3 2 38.81 38.29 7.38 o -20 4 2 292.12 340.69 15.14 o -18 4 2 146.87 140.62 11.01 o -16 4 2 80.16 77.81 9.32 o -14 4 2 200.70 204.76 10.53 o -12 4 2 551.64 500.85 10.54 o -10 4 2 189.00 183.71 7.40 o -8 4 2 1870.24 1869.25 17.37 o -6 4 2 1514.47 1464.48 21.69 o -4 4 2 707.80 620.39 10.09 o -2 4 2 1085.66 972.66 36.51 o 0 4 2 308.55 287.99 4.62 o 2 4 2 371.02 310.15 6.91 o 4 4 2 1175.88 1145.73 10.67 o 6 4 2 1032.56 1008.34 11.20 o 8 4 2 1315.01 1343.38 14.16 o 10 4 2 1035.47 1007.49 14.94 o 12 4 2 233.91 223.18 12.47 o 14 4 2 0.05 6.35 4.39 o 16 4 2 88.91 87.74 11.31 o 18 4 2 351.13 363.49 17.01 o -19 5 2 337.70 373.58 16.77 o -17 5 2 17.35 9.89 7.26 o -15 5 2 175.71 176.45 12.53 o -13 5 2 54.26 43.76 10.13 o -11 5 2 423.47 395.58 14.63 o -9 5 2 156.08 132.00 9.55 o -7 5 2 153.65 161.86 8.18 o -5 5 2 219.85 209.50 10.83 o -3 5 2 906.64 952.25 30.95 o -1 5 2 439.72 438.81 11.02 o 1 5 2 75.97 63.00 8.16 o 3 5 2 837.65 814.75 14.90 o 5 5 2 680.15 681.91 14.78 o 7 5 2 312.94 310.68 16.32 o 9 5 2 252.45 243.69 15.08 o 11 5 2 134.75 129.43 11.17 o 13 5 2 107.41 123.82 14.26 o 15 5 2 133.68 133.64 15.38 o 17 5 2 27.64 22.40 9.70 o -16 6 2 26.63 27.56 9.91 o -14 6 2 47.56 45.39 10.87 o -12 6 2 37.84 21.14 8.89 o -10 6 2 187.93 183.34 18.64 o -8 6 2 43.73 38.70 12.24 o -6 6 2 248.39 269.49 17.32 o -4 6 2 22.67 25.69 14.55 o -2 6 2 10.68 13.04 9.37 o 2 6 2 33.97 30.39 9.84 o 4 6 2 75.64 71.58 13.23 o 6 6 2 1180.11 1271.12 109.13 o 8 6 2 20.07 25.09 12.03 o 10 6 2 168.01 176.96 15.99 o 12 6 2 64.32 58.02 9.18 o 14 6 2 187.74 197.94 16.76 o -13 7 2 38.16 27.68 14.22 o -11 7 2 126.12 161.62 22.00 o -9 7 2 3.73 14.37 11.27 o -7 7 2 75.84 96.23 23.18 o 5 7 2 300.01 328.79 35.01 o 7 7 2 332.97 451.92 52.02 o 9 7 2 15.04 10.71 10.73 o 11 7 2 11.18 21.91 11.68 o 4 8 2 269.27 352.19 43.04 o -24 0 3 112.75 119.75 19.90 o -22 0 3 284.16 318.03 16.56 o -20 0 3 15.97 12.75 5.52 o -18 0 3 130.21 131.08 9.72 o -16 0 3 730.92 687.62 15.20 o -14 0 3 254.63 254.77 10.94 o -12 0 3 155.37 132.90 7.88 o -10 0 3 19.65 38.53 5.61 o -8 0 3 579.83 694.58 33.41 o -6 0 3 5340.99 5704.72 223.71 o 2 0 3 3180.21 3069.36 128.15 o 4 0 3 48.45 38.12 5.63 o 6 0 3 2.44 3.96 2.73 o 8 0 3 4.01 7.23 4.61 o 10 0 3 109.93 114.05 9.49 o 12 0 3 608.58 582.66 16.87 o 14 0 3 871.92 823.24 16.30 o 16 0 3 0.11 6.12 4.88 o 18 0 3 65.88 61.34 11.95 o 20 0 3 697.45 783.83 24.22 o -23 1 3 250.44 251.97 11.86 o -21 1 3 115.93 123.04 8.20 o -19 1 3 25.32 17.65 4.34 o -17 1 3 148.01 151.05 7.26 o -15 1 3 141.93 133.24 5.73 o -13 1 3 389.37 397.27 7.21 o -11 1 3 1474.12 1399.29 9.71 o -9 1 3 10266.66 11140.65 128.12 o -7 1 3 2195.62 2046.14 24.14 o -5 1 3 3956.29 4087.54 97.60 o -3 1 3 5786.11 6083.00 193.25 o 1 1 3 33.03 46.28 8.48 o 3 1 3 4394.85 5035.68 362.01 o 5 1 3 1746.21 1975.64 114.55 o 7 1 3 2455.66 3037.29 203.88 o 9 1 3 36.31 35.44 5.04 o 11 1 3 398.63 461.33 47.00 o 13 1 3 112.49 109.45 12.24 o 15 1 3 444.38 468.95 18.34 o 17 1 3 198.37 193.99 9.59 o 19 1 3 51.16 42.48 6.51 o 21 1 3 131.65 138.31 12.28 o -24 2 3 77.47 71.32 10.29 o -22 2 3 174.00 190.37 11.43 o -20 2 3 75.64 72.06 8.75 o -18 2 3 208.92 227.83 8.92 o -16 2 3 283.18 251.31 9.26 o -14 2 3 225.87 240.58 7.04 o -12 2 3 135.78 109.59 4.74 o -10 2 3 30.06 22.36 2.60 o -8 2 3 836.93 884.14 12.28 o -6 2 3 3526.19 3798.09 138.87 o -4 2 3 1251.37 1189.68 15.96 o -2 2 3 1157.03 1076.02 20.99 o 0 2 3 926.87 971.06 19.45 o 2 2 3 515.39 473.53 16.39 o 4 2 3 1696.97 1602.42 38.48 o 6 2 3 538.83 583.26 21.54 o 8 2 3 280.50 292.23 5.82 o 10 2 3 651.97 680.95 12.15 o 12 2 3 1501.58 1452.51 14.45 o 14 2 3 23.34 21.67 4.31 o 16 2 3 675.51 700.44 13.88 o 18 2 3 214.04 235.12 11.76 o 20 2 3 94.30 107.47 10.34 o -23 3 3 65.70 76.23 11.63 o -21 3 3 109.75 126.42 11.64 o -19 3 3 17.64 13.94 5.35 o -17 3 3 22.44 18.64 5.51 o -15 3 3 667.77 643.77 11.38 o -13 3 3 277.12 257.75 7.47 o -11 3 3 505.96 482.50 6.80 o -9 3 3 454.44 435.32 6.44 o -7 3 3 1833.74 1892.68 40.36 o -5 3 3 4725.02 4840.19 64.05 o -3 3 3 2419.07 2335.40 39.51 o -1 3 3 762.69 765.24 11.98 o 1 3 3 735.88 707.46 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